REMARK Name = BDB061521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.826 0.028 0.588 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.078 -0.084 -0.938 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.806 0.736 -1.524 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.423 -0.973 -1.730 0.00 0.00 -0.303 N ATOM 5 H LIG 1 -6.556 -0.750 -2.708 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -5.743 -2.227 -1.429 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -5.590 -3.048 -2.716 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.348 -2.074 -0.781 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.664 -1.053 -0.871 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -3.925 -3.217 -0.146 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -4.484 -4.065 -0.249 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -2.523 -3.500 0.193 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -2.219 -4.866 -0.464 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.131 -5.583 -0.888 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -0.951 -5.361 -0.516 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -0.969 -6.212 -1.079 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.319 -4.623 -0.653 0.00 0.00 +0.159 C ATOM 18 C LIG 1 0.854 -4.999 -2.056 0.00 0.00 +0.237 C ATOM 19 O LIG 1 0.423 -6.035 -2.587 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 1.758 -4.202 -2.721 0.00 0.00 -0.288 N ATOM 21 C LIG 1 2.867 -3.368 -2.180 0.00 0.00 +0.162 C ATOM 22 C LIG 1 3.747 -3.115 -3.416 0.00 0.00 +0.033 C ATOM 23 C LIG 1 2.863 -3.409 -4.617 0.00 0.00 +0.021 C ATOM 24 C LIG 1 2.491 -2.023 -1.524 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.317 -1.637 -1.491 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.408 -1.213 -0.916 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.963 -0.336 -0.662 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.872 -1.239 -0.690 0.00 0.00 +0.159 C ATOM 29 C LIG 1 5.679 -0.818 -1.936 0.00 0.00 +0.234 C ATOM 30 O LIG 1 6.260 -1.642 -2.645 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 5.700 0.498 -2.302 0.00 0.00 -0.302 N ATOM 32 H LIG 1 6.126 0.613 -3.224 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 6.068 1.607 -1.406 0.00 0.00 +0.169 C ATOM 34 C LIG 1 5.809 2.954 -2.127 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.508 3.002 -3.323 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 5.935 4.143 -1.460 0.00 0.00 -0.302 N ATOM 37 H LIG 1 5.747 4.928 -2.076 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 6.013 4.381 -0.018 0.00 0.00 +0.159 C ATOM 39 C LIG 1 4.714 4.966 0.570 0.00 0.00 +0.234 C ATOM 40 O LIG 1 4.109 4.338 1.445 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 4.233 6.182 0.209 0.00 0.00 -0.305 N ATOM 42 H LIG 1 3.442 6.497 0.768 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 4.504 7.015 -0.944 0.00 0.00 +0.200 C ATOM 44 C LIG 1 3.633 6.803 -2.191 0.00 0.00 +0.231 C ATOM 45 O LIG 1 4.094 7.066 -3.308 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 2.313 6.483 -2.141 0.00 0.00 -0.305 N ATOM 47 H LIG 1 1.907 6.463 -3.074 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 1.504 5.891 -1.085 0.00 0.00 +0.200 C ATOM 49 C LIG 1 1.081 6.899 -0.008 0.00 0.00 +0.231 C ATOM 50 O LIG 1 1.913 7.588 0.584 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -0.234 7.034 0.327 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -0.397 7.769 1.019 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -1.413 6.671 -0.470 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -1.860 5.230 -0.189 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -2.917 4.599 -1.542 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -3.388 2.977 -0.829 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -4.678 2.510 -1.489 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -4.691 2.088 -2.649 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -5.857 2.595 -0.807 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -6.668 2.336 -1.373 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -6.155 3.130 0.520 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -7.402 2.483 1.183 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -8.158 3.132 1.914 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 2.005 -4.537 -4.116 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -7.611 1.139 1.162 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -8.495 0.912 1.587 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 -2.522 7.675 -0.083 0.00 0.00 +0.232 C ATOM 68 O LIG 1 -2.427 8.435 0.880 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -3.635 7.693 -0.871 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -3.837 6.946 -1.532 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -4.405 8.277 -0.573 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 61 72 ATOM 72 C LIG 1 -6.248 4.675 0.531 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 -7.252 5.298 -0.420 0.00 0.00 -0.045 A ATOM 74 C LIG 1 -6.951 5.463 -1.781 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -7.882 6.040 -2.652 0.00 0.00 +0.045 A ATOM 76 C LIG 1 -9.115 6.454 -2.166 0.00 0.00 +0.117 A ATOM 77 C LIG 1 -9.429 6.305 -0.822 0.00 0.00 +0.045 A ATOM 78 C LIG 1 -8.500 5.733 0.051 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 O LIG 1 -10.062 7.000 -2.985 0.00 0.00 -0.507 OA ATOM 80 H LIG 1 -9.709 7.018 -3.890 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 61 72 BRANCH 38 81 ATOM 81 C LIG 1 7.261 5.202 0.335 0.00 0.00 +0.033 C BRANCH 81 82 ATOM 82 C LIG 1 7.531 5.345 1.838 0.00 0.00 +0.023 C BRANCH 82 83 ATOM 83 C LIG 1 7.797 4.019 2.551 0.00 0.00 +0.115 C BRANCH 83 84 ATOM 84 N LIG 1 8.145 4.240 3.945 0.00 0.00 -0.356 N ATOM 85 H LIG 1 7.388 4.700 4.449 0.00 0.00 +0.162 HD BRANCH 84 86 ATOM 86 C LIG 1 9.310 4.807 4.330 0.00 0.00 +0.188 C ATOM 87 N LIG 1 9.309 5.744 5.206 0.00 0.00 -0.269 NA ATOM 88 H LIG 1 10.266 6.068 5.367 0.00 0.00 +0.190 HD BRANCH 86 89 ATOM 89 N LIG 1 10.418 4.302 3.757 0.00 0.00 -0.370 N ATOM 90 H LIG 1 11.282 4.550 4.224 0.00 0.00 +0.159 HD ATOM 91 H LIG 1 10.352 3.297 3.655 0.00 0.00 +0.159 HD ENDBRANCH 86 89 ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 38 81 BRANCH 33 92 ATOM 92 C LIG 1 7.530 1.480 -0.954 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 8.501 1.699 -2.083 0.00 0.00 +0.307 C ATOM 94 O LIG 1 8.332 1.422 -3.255 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 9.669 2.221 -1.657 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 10.208 2.306 -2.473 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 33 92 BRANCH 28 97 ATOM 97 C LIG 1 5.441 -2.535 -0.094 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 4.881 -2.858 1.292 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 5.632 -3.992 2.003 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 5.657 -5.299 1.210 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 6.263 -6.375 1.982 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 5.737 -6.532 2.842 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 7.203 -6.101 2.276 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 28 97 BRANCH 17 104 ATOM 104 C LIG 1 1.273 -4.977 0.489 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 1.881 -6.388 0.518 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 0.879 -7.543 0.551 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 1.467 -8.698 1.202 0.00 0.00 -0.356 N ATOM 108 H LIG 1 2.471 -8.808 1.063 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 0.840 -9.882 1.362 0.00 0.00 +0.188 C ATOM 110 N LIG 1 -0.371 -10.194 1.077 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 -0.843 -9.390 0.662 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 1.644 -10.807 1.918 0.00 0.00 -0.370 N ATOM 113 H LIG 1 1.085 -11.614 2.180 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 2.158 -10.458 2.716 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 17 104 BRANCH 12 115 ATOM 115 C LIG 1 -2.289 -3.518 1.709 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -3.186 -4.462 2.485 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -4.387 -4.000 3.042 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -5.235 -4.877 3.724 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.895 -6.221 3.853 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -3.700 -6.689 3.314 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -2.846 -5.812 2.639 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 12 115 BRANCH 1 122 ATOM 122 C LIG 1 -7.061 -1.232 1.444 0.00 0.00 +0.034 C BRANCH 122 124 ATOM 123 C LIG 1 -9.220 -2.068 0.285 0.00 0.00 +0.007 C ATOM 124 C LIG 1 -8.505 -1.763 1.598 0.00 0.00 -0.015 C ATOM 125 C LIG 1 -8.484 -3.029 2.462 0.00 0.00 +0.007 C ENDBRANCH 122 124 ENDBRANCH 1 122 TORSDOF 28